diethyl 2-(2-acetamido-6-oxidanylidene-3H-purin-9-yl)-3-(2-hydroxyethylsulfanyl)butanedioate

Systemtic Name: diethyl 2-(2-acetamido-6-oxidanylidene-3H-purin-9-yl)-3-(2-hydroxyethylsulfanyl)butanedioate Openeye Name: diethyl 2-(2-acetamido-6-oxo-3H-purin-9-yl)-3-(2-hydroxyethylsulfanyl)butanedioate CAS Name: 2-(2-acetamido-6-oxo-3H-purin-9-yl)-3-(2-hydroxyethylthio)butanedioic acid diethyl ester IUPAC Name: diethyl 2-(2-acetamido-6-oxo-3H-purin-9-yl)-3-(2-hydroxyethylsulfanyl)butanedioate Traditional Name: 2-(2-acetamido-6-keto-3H-purin-9-yl)-3-(2-hydroxyethylthio)succinic acid diethyl ester Formula: C17H23N5O7S MolecularWeight: 441.45882

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C(C(=O)OCC)SCCO)N1C=NC2=C1NC(=NC2=O)NC(=O)C

Isomeric SMILES

CCOC(=O)C(C(C(=O)OCC)SCCO)N1C=NC2=C1NC(=NC2=O)NC(=O)C

InChI

InChI=1S/C17H23N5O7S/c1-4-28-15(26)11(12(30-7-6-23)16(27)29-5-2)22-8-18-10-13(22)20-17(19-9(3)24)21-14(10)25/h8,11-12,23H,4-7H2,1-3H3,(H2,19,20,21,24,25)